ergo
densitymanager.h File Reference

Functionality for working with the electron density as a function of space, for a given basis set and density matrix. More...

#include "basisinfo.h"

Go to the source code of this file.

Functions

int get_no_of_primitives_for_density (ergo_real cutoff, const ergo_real *dmat, const BasisInfoStruct &basisInfo)
 
int get_density (const BasisInfoStruct &basisInfo, const ergo_real *dmat, ergo_real cutoff, int maxCountRho, DistributionSpecStruct *resultRho)
 
ergo_real integrate_density_in_box (int nPrims, DistributionSpecStruct *rho, ergo_real mid_x, ergo_real mid_y, ergo_real mid_z, ergo_real box_width)
 
ergo_real integrate_density_in_box_2 (int nPrims, DistributionSpecStruct *rho, ergo_real *minVect, ergo_real *maxVect, std::vector< int > monomialIntsAdd=std::vector< int >(3, 0))
 

Detailed Description

Functionality for working with the electron density as a function of space, for a given basis set and density matrix.

Author
: Elias Rudberg responsible

Function Documentation

◆ get_density()

◆ get_no_of_primitives_for_density()

◆ integrate_density_in_box()

ergo_real integrate_density_in_box ( int  nPrims,
DistributionSpecStruct rho,
ergo_real  mid_x,
ergo_real  mid_y,
ergo_real  mid_z,
ergo_real  box_width 
)

◆ integrate_density_in_box_2()

ergo_real integrate_density_in_box_2 ( int  nPrims,
DistributionSpecStruct rho,
ergo_real minVect,
ergo_real maxVect,
std::vector< int >  monomialIntsAdd = std::vector< int >(3, 0) 
)